Dear MS community,

I am following these steps to run my MD Simulation:

1. Amorphous cell to pack all the species in a periodic box.
2. Forcite Geometry Optimization task to reduce the energy of the periodic box using SMART algo.
3. Equilibrium dynamics run in NPT at 300K for 5ns with a time step of 1fs.
4. Production dynamics run in NVT at 300K for 200ns with a time step of 2fs.

I am increasing the time step to 2fs to reduce my computational time, but I am constantly getting an error: 

Dynamics calculation - Deviation in total energy (2.08707e+015 kcal/mol) between successive 
steps was greater than the specified maximum (5e+008 kcal/mol).
Try relaxing the structure with geometry optimization, reducing the time step, 
reducing the temperature or a combination of these.

To tackle this problem, I can take the following measures:

a) I can Geometry Optimize the structure I obtained after step 3. But will it be a good idea? 

b) The approach I am currently taking is to increase the specified maximum energy deviation value, so that the observed deviation falls within the range and the task does not terminate. However, what I find surprising is that the deviation keeps increasing continuously, regardless of how high I set the maximum value.

Please let me know how to tackle this challenge so that my task runs smoothly with time step of 2fs to reduce overall computational time. Thanks,,